(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid

• ChemBase ID: 810023
• Molecular Formular: C17H25NO6
• Molecular Mass: 339.3835
• Monoisotopic Mass: 339.16818753
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)OC)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(OC)ccc1C[C@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-10-12(15(19)20)8-11-6-7-13(22-4)9-14(11)23-5/h6-7,9,12H,8,10H2,1-5H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: MVPCYWLWXMSRMB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,4-dimethoxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,4-DIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.128538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.001115
• LogD (pH = 7.4): -0.6931319
• Log P: 2.387651
• Molar Refractivity: 87.7727 cm^3
• Polarizability: 34.41633 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%